7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine

C24H25N3S — CID 2767454

IUPAC7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(Sc3ccc(C(C)C)cc3)c12
InChIInChI=1S/C24H25N3S/c1-16(2)20-10-12-21(13-11-20)28-24-22-17(3)18(4)27(23(22)25-15-26-24)14-19-8-6-5-7-9-19/h5-13,15-16H,14H2,1-4H3
InChIKeyXCPRGPXBMTUVTC-UHFFFAOYSA-N
MW387.55 g/mol
LogP6.37
Rot. Bonds5

About 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine

7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 2767454) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID2767454
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(Sc3ccc(C(C)C)cc3)c12
InChIInChI=1S/C24H25N3S/c1-16(2)20-10-12-21(13-11-20)28-24-22-17(3)18(4)27(23(22)25-15-26-24)14-19-8-6-5-7-9-19/h5-13,15-16H,14H2,1-4H3
InChIKeyXCPRGPXBMTUVTC-UHFFFAOYSA-N
XLogP6.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine (CID 2767454) is 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine is Cc1c(C)n(Cc2ccccc2)c2ncnc(Sc3ccc(C(C)C)cc3)c12.
What is the InChIKey of 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is XCPRGPXBMTUVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S/c1-16(2)20-10-12-21(13-11-20)28-24-22-17(3)18(4)27(23(22)25-15-26-24)14-19-8-6-5-7-9-19/h5-13,15-16H,14H2,1-4H3.
What are the key properties of 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine?
7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 387.55 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 2767454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).